REMARK Name = BDB033240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.857 1.552 2.119 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.004 0.615 1.542 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.857 -0.620 2.077 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.525 -0.883 3.211 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.331 -0.042 3.864 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.476 1.171 3.294 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.252 0.931 0.377 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.398 -0.024 -0.295 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.171 0.778 0.192 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.472 0.212 1.470 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.887 0.766 1.627 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.777 0.395 0.515 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.069 0.177 -0.755 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.865 1.107 -0.891 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.190 1.915 0.414 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.664 -0.731 0.875 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.755 -1.079 -0.171 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.639 0.041 -0.331 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.627 -0.185 -1.334 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.541 -1.357 -0.950 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.695 -2.605 -0.691 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.566 -2.297 0.291 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.511 -1.605 -2.041 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.169 -2.196 -2.804 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.088 -2.062 -1.618 0.00 0.00 +0.037 S ATOM 26 O LIG 1 10.696 -2.422 -2.882 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.947 -3.064 -0.582 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.862 -0.630 -0.940 0.00 0.00 +0.199 C ATOM 29 C LIG 1 11.168 0.489 -1.926 0.00 0.00 +0.190 C ATOM 30 O LIG 1 12.531 0.583 -1.423 0.00 0.00 -0.376 OA ATOM 31 C LIG 1 12.375 -0.723 -0.797 0.00 0.00 +0.190 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 32 ATOM 32 O LIG 1 -4.065 2.834 1.688 0.00 0.00 -0.450 OA BRANCH 32 34 ATOM 33 C LIG 1 -5.659 2.424 -0.164 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -4.534 3.036 0.409 0.00 0.00 +0.141 A ATOM 35 C LIG 1 -3.857 4.036 -0.307 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -4.268 4.393 -1.591 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -5.385 3.780 -2.143 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -5.800 4.142 -3.363 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.095 2.819 -1.438 0.00 0.00 +0.055 A BRANCH 33 41 ATOM 40 N LIG 1 -6.744 0.191 0.115 0.00 0.00 -0.291 N ATOM 41 C LIG 1 -6.529 1.499 0.589 0.00 0.00 +0.251 C ATOM 42 O LIG 1 -7.067 1.964 1.591 0.00 0.00 -0.270 OA BRANCH 40 43 ATOM 43 C LIG 1 -7.785 -0.688 0.752 0.00 0.00 +0.088 C ATOM 44 C LIG 1 -9.179 -0.081 1.011 0.00 0.00 +0.098 C ATOM 45 C LIG 1 -9.215 -0.920 2.310 0.00 0.00 +0.252 C ATOM 46 F LIG 1 -9.799 -2.136 2.185 0.00 0.00 -0.206 F ATOM 47 F LIG 1 -9.779 -0.327 3.385 0.00 0.00 -0.206 F ATOM 48 C LIG 1 -7.669 -0.933 2.270 0.00 0.00 +0.098 C ENDBRANCH 40 43 BRANCH 40 50 ATOM 49 C LIG 1 -6.732 -0.665 -2.228 0.00 0.00 +0.028 C ATOM 50 C LIG 1 -5.914 -0.428 -0.956 0.00 0.00 +0.070 C ATOM 51 C LIG 1 -5.253 -1.733 -0.502 0.00 0.00 +0.028 C ENDBRANCH 40 50 ENDBRANCH 33 41 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 11